Information card for entry 7246185

Structure parameters

• Formula: C27 H27 N O
• Calculated formula: C27 H27 N O
• SMILES: O=C1N(c2c(cccc2)C(C)(C)C)c2c(/C1=C\c1cc(cc(c1)C)C)cccc2
• Title of publication: Palladium-catalyzed alkyne hydrocarbonylation under atmospheric pressure of carbon monoxide in the presence of hydrosilane
• Authors of publication: Luo, Yu; Wang, Xilong; Liu, Qianwen; He, Yimiao; Li, Jing; Luo, Shuang; Zhu, Qiang
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 1120 - 1127
• a: 7.7837 ± 0.0001 Å
• b: 31.1021 ± 0.0004 Å
• c: 8.6447 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.79 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No